CID 160521

Isolariciresinol

Structural Information

Molecular Formula
C20H24O6
SMILES
COC1=C(C=C2[C@@H]([C@H]([C@@H](CC2=C1)CO)CO)C3=CC(=C(C=C3)O)OC)O
InChI
InChI=1S/C20H24O6/c1-25-18-6-11(3-4-16(18)23)20-14-8-17(24)19(26-2)7-12(14)5-13(9-21)15(20)10-22/h3-4,6-8,13,15,20-24H,5,9-10H2,1-2H3/t13-,15-,20-/m0/s1
InChIKey
OGFXBIXJCWAUCH-KPHUOKFYSA-N
Compound name
(6R,7R,8S)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

42
References

328
Patents

360.1573 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.16458 185.0
[M+Na]+ 383.14652 197.3
[M+NH4]+ 378.19112 190.9
[M+K]+ 399.12046 191.8
[M-H]- 359.15002 187.1
[M+Na-2H]- 381.13197 188.1
[M]+ 360.15675 187.2
[M]- 360.15785 187.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe